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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3 | Methyl radical | 120.0 | 120.0 | 0.0 |
QCISD(TQ)/cc-pCVTZ for aHCH
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-0.000002 | 0 | 0.000002 | 0.000004 | 0.000006 | 0.000008 | 0.00001 | 0.000012 | 0.000014 | 0.000016 | 0.000018 | 0.00002 | 0.000022 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3 | Methyl radical | 0.0 |
Most positive difference | CH3 | Methyl radical | 0.0 |